2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C23H16N6O — CID 5178043

IUPAC2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(N)=C(C#N)C#N)cc1
InChIInChI=1S/C23H16N6O/c1-30-21-9-7-16(8-10-21)23-18(11-17(12-24)22(27)19(13-25)14-26)15-29(28-23)20-5-3-2-4-6-20/h2-11,15H,27H2,1H3
InChIKeyQEPQOBVGYCVAAG-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.71
Rot. Bonds5

About 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile

2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 5178043) has the molecular formula C23H16N6O and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID5178043
Molecular FormulaC23H16N6O
Molecular Weight392.42 g/mol
Exact Mass392.14
IUPAC Name2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(N)=C(C#N)C#N)cc1
InChIInChI=1S/C23H16N6O/c1-30-21-9-7-16(8-10-21)23-18(11-17(12-24)22(27)19(13-25)14-26)15-29(28-23)20-5-3-2-4-6-20/h2-11,15H,27H2,1H3
InChIKeyQEPQOBVGYCVAAG-UHFFFAOYSA-N
XLogP3.71
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807122
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 6299761
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 6196231
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 5178043) is 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile is COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is QEPQOBVGYCVAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O/c1-30-21-9-7-16(8-10-21)23-18(11-17(12-24)22(27)19(13-25)14-26)15-29(28-23)20-5-3-2-4-6-20/h2-11,15H,27H2,1H3.
What are the key properties of 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 392.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 5178043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).